GENERAL INFO

Title: 000039975
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25953
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 9 Cl 1 F 1 N 1 O 5
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1528.20066702 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4628 0.1288 3.3861 4.8450

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.5882 -123.1243 -129.5370 7.4089 -1.0577 -5.1344

JOB |

Energies

Energy Value Units
SCF Done: -1528.20067505 Eh
Zero-point correction 0.204889 Eh
Thermal correction to Energy 0.224986 Eh
Thermal correction to Enthalpy 0.225931 Eh
Thermal correction to Gibbs Free Energy 0.152551 Eh
Sum of electronic and zero-point Energies -1527.995786 Eh
Sum of electronic and thermal Energies -1527.975689 Eh
Sum of electronic and thermal Enthalpies -1527.974744 Eh
Sum of electronic and thermal Free Energies -1528.048124 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4884 0.3165 -3.3478 4.8453

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.6069 -123.2147 -129.2262 -8.8676 0.3618 -4.7079

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